2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide

C22H23N5O3S — CID 135969591

IUPAC2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c1
InChIInChI=1S/C22H23N5O3S/c1-13(2)20(29)24-17-10-5-4-9-16(17)19-21(30)25-22(27-26-19)31-12-18(28)23-15-8-6-7-14(3)11-15/h4-11,13H,12H2,1-3H3,(H,23,28)(H,24,29)(H,25,27,30)
InChIKeyLMYNWHYHJSMWET-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.47
Rot. Bonds7

About 2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide

2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide (PubChem CID 135969591) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
PubChem CID135969591
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c1
InChIInChI=1S/C22H23N5O3S/c1-13(2)20(29)24-17-10-5-4-9-16(17)19-21(30)25-22(27-26-19)31-12-18(28)23-15-8-6-7-14(3)11-15/h4-11,13H,12H2,1-3H3,(H,23,28)(H,24,29)(H,25,27,30)
InChIKeyLMYNWHYHJSMWET-UHFFFAOYSA-N
XLogP3.47
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide (CID 135969591) is 2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide is Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c1.
What is the InChIKey of 2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide?
The InChIKey is LMYNWHYHJSMWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-13(2)20(29)24-17-10-5-4-9-16(17)19-21(30)25-22(27-26-19)31-12-18(28)23-15-8-6-7-14(3)11-15/h4-11,13H,12H2,1-3H3,(H,23,28)(H,24,29)(H,25,27,30).
What are the key properties of 2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide?
2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide has a molecular weight of 437.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide is sourced from PubChem (CID 135969591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).